--- _id: '52572' abstract: - lang: eng text: A series of substituted ferrocenyl boron derivatives was synthesized. The oxidation of the ferrocenyl unit resulted in a significant increase of the boron‐centered Lewis acidity. The neutral and cationic Lewis acids were characterized by NMR‐spectroscopy, crystal structure analysis and by computational methods. The new Lewis acids were then applied in the Meinwald rearrangement of epoxides, predominantly furnishing aldehydes as the kinetic products. author: - first_name: Laura full_name: Köring, Laura last_name: Köring - first_name: Bernhard full_name: Birenheide, Bernhard last_name: Birenheide - first_name: Felix full_name: Krämer, Felix last_name: Krämer - first_name: Jonas O. full_name: Wenzel, Jonas O. last_name: Wenzel - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: Frank full_name: Breher, Frank last_name: Breher - first_name: Jan full_name: Paradies, Jan id: '53339' last_name: Paradies orcid: 0000-0002-3698-668X citation: ama: Köring L, Birenheide B, Krämer F, et al. Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. European Journal of Inorganic Chemistry. Published online 2024. doi:10.1002/ejic.202400057 apa: Köring, L., Birenheide, B., Krämer, F., Wenzel, J. O., Schoch, R., Brehm, M., Breher, F., & Paradies, J. (2024). Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements. European Journal of Inorganic Chemistry. https://doi.org/10.1002/ejic.202400057 bibtex: '@article{Köring_Birenheide_Krämer_Wenzel_Schoch_Brehm_Breher_Paradies_2024, title={Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements}, DOI={10.1002/ejic.202400057}, journal={European Journal of Inorganic Chemistry}, publisher={Wiley}, author={Köring, Laura and Birenheide, Bernhard and Krämer, Felix and Wenzel, Jonas O. and Schoch, Roland and Brehm, Martin and Breher, Frank and Paradies, Jan}, year={2024} }' chicago: Köring, Laura, Bernhard Birenheide, Felix Krämer, Jonas O. Wenzel, Roland Schoch, Martin Brehm, Frank Breher, and Jan Paradies. “Synthesis of Ferrocenyl Boranes and Their Application as Lewis Acids in Epoxide Rearrangements.” European Journal of Inorganic Chemistry, 2024. https://doi.org/10.1002/ejic.202400057. ieee: 'L. Köring et al., “Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements,” European Journal of Inorganic Chemistry, 2024, doi: 10.1002/ejic.202400057.' mla: Köring, Laura, et al. “Synthesis of Ferrocenyl Boranes and Their Application as Lewis Acids in Epoxide Rearrangements.” European Journal of Inorganic Chemistry, Wiley, 2024, doi:10.1002/ejic.202400057. short: L. Köring, B. Birenheide, F. Krämer, J.O. Wenzel, R. Schoch, M. Brehm, F. Breher, J. Paradies, European Journal of Inorganic Chemistry (2024). date_created: 2024-03-14T07:09:09Z date_updated: 2024-03-14T07:10:37Z department: - _id: '2' - _id: '389' doi: 10.1002/ejic.202400057 keyword: - Inorganic Chemistry language: - iso: eng publication: European Journal of Inorganic Chemistry publication_identifier: issn: - 1434-1948 - 1099-0682 publication_status: published publisher: Wiley status: public title: Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements type: journal_article user_id: '53339' year: '2024' ... --- _id: '52738' abstract: - lang: eng text: Through tailoring the geometry and design of biomaterials, additive manufacturing is revolutionizing the production of metallic patient-specific implants, e.g., the Ti-6Al-7Nb alloy. Unfortunately, studies investigating this alloy showed that additively produced samples exhibit anisotropic microstructures. This anisotropy compromises the mechanical properties and complicates the loading state in the implant. Moreover, the minimum requirements as specified per designated standards such as ISO 5832-11 are not met. The remedy to this problem is performing a conventional heat treatment. As this route requires energy, infrastructure, labor, and expertise, which in turn mean time and money, many of the additive manufacturing benefits are negated. Thus, the goal of this work was to achieve better isotropy by applying only adapted additive manufacturing process parameters, specifically focusing on the build orientations. In this work, samples orientated in 90°, 45°, and 0° directions relative to the building platform were manufactured and tested. These tests included mechanical (tensile and fatigue tests) as well as microstructural analyses (SEM and EBSD). Subsequently, the results of these tests such as fractography were correlated with the acquired mechanical properties. These showed that 90°-aligned samples performed best under fatigue load and that all requirements specified by the standard regarding monotonic load were met. article_number: '117' author: - first_name: Dennis full_name: Milaege, Dennis id: '35461' last_name: Milaege - first_name: Niklas full_name: Eschemann, Niklas last_name: Eschemann - first_name: Kay-Peter full_name: Hoyer, Kay-Peter id: '48411' last_name: Hoyer - first_name: Mirko full_name: Schaper, Mirko id: '43720' last_name: Schaper citation: ama: Milaege D, Eschemann N, Hoyer K-P, Schaper M. Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion. Crystals. 2024;14(2). doi:10.3390/cryst14020117 apa: Milaege, D., Eschemann, N., Hoyer, K.-P., & Schaper, M. (2024). Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion. Crystals, 14(2), Article 117. https://doi.org/10.3390/cryst14020117 bibtex: '@article{Milaege_Eschemann_Hoyer_Schaper_2024, title={Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion}, volume={14}, DOI={10.3390/cryst14020117}, number={2117}, journal={Crystals}, publisher={MDPI AG}, author={Milaege, Dennis and Eschemann, Niklas and Hoyer, Kay-Peter and Schaper, Mirko}, year={2024} }' chicago: Milaege, Dennis, Niklas Eschemann, Kay-Peter Hoyer, and Mirko Schaper. “Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion.” Crystals 14, no. 2 (2024). https://doi.org/10.3390/cryst14020117. ieee: 'D. Milaege, N. Eschemann, K.-P. Hoyer, and M. Schaper, “Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion,” Crystals, vol. 14, no. 2, Art. no. 117, 2024, doi: 10.3390/cryst14020117.' mla: Milaege, Dennis, et al. “Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion.” Crystals, vol. 14, no. 2, 117, MDPI AG, 2024, doi:10.3390/cryst14020117. short: D. Milaege, N. Eschemann, K.-P. Hoyer, M. Schaper, Crystals 14 (2024). date_created: 2024-03-22T13:46:37Z date_updated: 2024-03-22T14:22:36Z department: - _id: '158' - _id: '321' doi: 10.3390/cryst14020117 intvolume: ' 14' issue: '2' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: Anisotropic Mechanical and Microstructural Properties of a Ti-6Al-7Nb Alloy for Biomedical Applications Manufactured via Laser Powder Bed Fusion type: journal_article user_id: '35461' volume: 14 year: '2024' ... --- _id: '47997' abstract: - lang: eng text: The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family. article_number: '1423' author: - first_name: Sergej full_name: Neufeld, Sergej last_name: Neufeld - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Laura full_name: Padberg, Laura id: '40300' last_name: Padberg - first_name: Christof full_name: Eigner, Christof id: '13244' last_name: Eigner orcid: https://orcid.org/0000-0002-5693-3083 - first_name: Gerhard full_name: Berth, Gerhard id: '53' last_name: Berth - first_name: Christine full_name: Silberhorn, Christine id: '26263' last_name: Silberhorn - first_name: Lukas M. full_name: Eng, Lukas M. last_name: Eng - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 citation: ama: Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423 apa: Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn, C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10), Article 1423. https://doi.org/10.3390/cryst13101423 bibtex: '@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }' chicago: Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423. ieee: 'S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.' mla: Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423. short: S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023). date_created: 2023-10-11T09:10:53Z date_updated: 2023-10-11T09:15:58Z department: - _id: '169' doi: 10.3390/cryst13101423 funded_apc: '1' intvolume: ' 13' issue: '10' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.3390/cryst13101423 oa: '1' project: - _id: '168' grant_number: '231447078' name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '266' grant_number: PROFILNRW-2020-067 name: 'PhoQC: PhoQC: Photonisches Quantencomputing' publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family type: journal_article user_id: '22501' volume: 13 year: '2023' ... --- _id: '49107' abstract: - lang: eng text: The effect of plaque deposition (atherosclerosis) on blood flow behaviour is investigated via computational fluid dynamics and structural mechanics simulations. To mitigate the narrowing of coronary artery atherosclerosis (stenosis), the computational modelling of auxetic and non-auxetic stents was performed in this study to minimise or even avoid these deposition agents in the future. Computational modelling was performed in unrestricted (open) conditions and restricted (in an artery) conditions. Finally, stent designs were produced by additive manufacturing, and mechanical testing of the stents was undertaken. Auxetic stent 1 and auxetic stent 2 exhibit very little foreshortening and radial recoil in unrestricted deployment conditions compared to non-auxetic stent 3. However, stent 2 shows structural instability (strut failure) during unrestricted deployment conditions. For the restricted deployment condition, stent 1 shows a higher radial recoil compared to stent 3. In the tensile test simulations, short elongation for stent 1 due to strut failure is demonstrated, whereas no structural instability is noticed for stent 2 and stent 3 until 0.5 (mm/mm) strain. The as-built samples show a significant thickening of the struts of the stents resulting in short elongations during tensile testing compared to the simulations (stent 2 and stent 3). A modelling framework for the stent deployment system that enables the selection of appropriate stent designs before in vivo testing is required. This leads to the acceleration of the development process and a reduction in time, resulting in less material wastage. The modelling framework shall be useful for doctors designing patient-specific stents. article_number: '1592' author: - first_name: Sudipta full_name: Pramanik, Sudipta last_name: Pramanik - first_name: Dennis full_name: Milaege, Dennis last_name: Milaege - first_name: Maxwell full_name: Hein, Maxwell id: '52771' last_name: Hein orcid: 0000-0002-3732-2236 - first_name: Kay-Peter full_name: Hoyer, Kay-Peter id: '48411' last_name: Hoyer - first_name: Mirko full_name: Schaper, Mirko id: '43720' last_name: Schaper citation: ama: 'Pramanik S, Milaege D, Hein M, Hoyer K-P, Schaper M. Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach. Crystals. 2023;13(11). doi:10.3390/cryst13111592' apa: 'Pramanik, S., Milaege, D., Hein, M., Hoyer, K.-P., & Schaper, M. (2023). Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach. Crystals, 13(11), Article 1592. https://doi.org/10.3390/cryst13111592' bibtex: '@article{Pramanik_Milaege_Hein_Hoyer_Schaper_2023, title={Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach}, volume={13}, DOI={10.3390/cryst13111592}, number={111592}, journal={Crystals}, publisher={MDPI AG}, author={Pramanik, Sudipta and Milaege, Dennis and Hein, Maxwell and Hoyer, Kay-Peter and Schaper, Mirko}, year={2023} }' chicago: 'Pramanik, Sudipta, Dennis Milaege, Maxwell Hein, Kay-Peter Hoyer, and Mirko Schaper. “Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach.” Crystals 13, no. 11 (2023). https://doi.org/10.3390/cryst13111592.' ieee: 'S. Pramanik, D. Milaege, M. Hein, K.-P. Hoyer, and M. Schaper, “Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach,” Crystals, vol. 13, no. 11, Art. no. 1592, 2023, doi: 10.3390/cryst13111592.' mla: 'Pramanik, Sudipta, et al. “Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach.” Crystals, vol. 13, no. 11, 1592, MDPI AG, 2023, doi:10.3390/cryst13111592.' short: S. Pramanik, D. Milaege, M. Hein, K.-P. Hoyer, M. Schaper, Crystals 13 (2023). date_created: 2023-11-21T15:29:49Z date_updated: 2023-11-21T15:30:57Z department: - _id: '9' - _id: '158' doi: 10.3390/cryst13111592 intvolume: ' 13' issue: '11' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: 'Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach' type: journal_article user_id: '48411' volume: 13 year: '2023' ... --- _id: '50150' abstract: - lang: eng text: Covalent peptidomimetic protease inhibitors have gained a lot of attention in drug development in recent years. They are designed to covalently bind the catalytically active amino acids through electrophilic groups called warheads. Covalent inhibition has an advantage in terms of pharmacodynamic properties but can also bear toxicity risks due to non-selective off-target protein binding. Therefore, the right combination of a reactive warhead with a well-suited peptidomimetic sequence is of great importance. Herein, the selectivities of well-known warheads combined with peptidomimetic sequences suited for five different proteases were investigated, highlighting the impact of both structure parts (warhead and peptidomimetic sequence) for affinity and selectivity. Molecular docking gave insights into the predicted binding modes of the inhibitors inside the binding pockets of the different enzymes. Moreover, the warheads were investigated by NMR and LC-MS reactivity assays against serine/threonine and cysteine nucleophile models, as well as by quantum mechanics simulations. article_number: '7226' author: - first_name: Patrick full_name: Müller, Patrick last_name: Müller - first_name: Mergim full_name: Meta, Mergim last_name: Meta - first_name: Jan Laurenz full_name: Meidner, Jan Laurenz last_name: Meidner - first_name: Marvin full_name: Schwickert, Marvin last_name: Schwickert - first_name: Jessica full_name: Meyr, Jessica last_name: Meyr - first_name: Kevin full_name: Schwickert, Kevin last_name: Schwickert - first_name: Christian full_name: Kersten, Christian last_name: Kersten - first_name: Collin full_name: Zimmer, Collin last_name: Zimmer - first_name: Stefan Josef full_name: Hammerschmidt, Stefan Josef last_name: Hammerschmidt - first_name: Ariane full_name: Frey, Ariane last_name: Frey - first_name: Albin full_name: Lahu, Albin last_name: Lahu - first_name: Sergio full_name: de la Hoz-Rodríguez, Sergio last_name: de la Hoz-Rodríguez - first_name: Laura full_name: Agost-Beltrán, Laura last_name: Agost-Beltrán - first_name: Santiago full_name: Rodríguez, Santiago last_name: Rodríguez - first_name: Kira full_name: Diemer, Kira last_name: Diemer - first_name: Wilhelm full_name: Neumann, Wilhelm last_name: Neumann - first_name: Florenci V. full_name: Gonzàlez, Florenci V. last_name: Gonzàlez - first_name: Bernd full_name: Engels, Bernd last_name: Engels - first_name: Tanja full_name: Schirmeister, Tanja last_name: Schirmeister citation: ama: Müller P, Meta M, Meidner JL, et al. Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study. International Journal of Molecular Sciences. 2023;24(8). doi:10.3390/ijms24087226 apa: Müller, P., Meta, M., Meidner, J. L., Schwickert, M., Meyr, J., Schwickert, K., Kersten, C., Zimmer, C., Hammerschmidt, S. J., Frey, A., Lahu, A., de la Hoz-Rodríguez, S., Agost-Beltrán, L., Rodríguez, S., Diemer, K., Neumann, W., Gonzàlez, F. V., Engels, B., & Schirmeister, T. (2023). Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study. International Journal of Molecular Sciences, 24(8), Article 7226. https://doi.org/10.3390/ijms24087226 bibtex: '@article{Müller_Meta_Meidner_Schwickert_Meyr_Schwickert_Kersten_Zimmer_Hammerschmidt_Frey_et al._2023, title={Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study}, volume={24}, DOI={10.3390/ijms24087226}, number={87226}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Müller, Patrick and Meta, Mergim and Meidner, Jan Laurenz and Schwickert, Marvin and Meyr, Jessica and Schwickert, Kevin and Kersten, Christian and Zimmer, Collin and Hammerschmidt, Stefan Josef and Frey, Ariane and et al.}, year={2023} }' chicago: Müller, Patrick, Mergim Meta, Jan Laurenz Meidner, Marvin Schwickert, Jessica Meyr, Kevin Schwickert, Christian Kersten, et al. “Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study.” International Journal of Molecular Sciences 24, no. 8 (2023). https://doi.org/10.3390/ijms24087226. ieee: 'P. Müller et al., “Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study,” International Journal of Molecular Sciences, vol. 24, no. 8, Art. no. 7226, 2023, doi: 10.3390/ijms24087226.' mla: Müller, Patrick, et al. “Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study.” International Journal of Molecular Sciences, vol. 24, no. 8, 7226, MDPI AG, 2023, doi:10.3390/ijms24087226. short: P. Müller, M. Meta, J.L. Meidner, M. Schwickert, J. Meyr, K. Schwickert, C. Kersten, C. Zimmer, S.J. Hammerschmidt, A. Frey, A. Lahu, S. de la Hoz-Rodríguez, L. Agost-Beltrán, S. Rodríguez, K. Diemer, W. Neumann, F.V. Gonzàlez, B. Engels, T. Schirmeister, International Journal of Molecular Sciences 24 (2023). date_created: 2024-01-04T08:24:31Z date_updated: 2024-01-05T12:59:32Z doi: 10.3390/ijms24087226 intvolume: ' 24' issue: '8' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Computer Science Applications - Spectroscopy - Molecular Biology - General Medicine - Catalysis language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: International Journal of Molecular Sciences publication_identifier: issn: - 1422-0067 publication_status: published publisher: MDPI AG status: public title: Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study type: journal_article user_id: '67287' volume: 24 year: '2023' ... --- _id: '52345' abstract: - lang: eng text: Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine), which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only 10 luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2, X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower in energy than those in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multireference calculations, we break down the reasons for this disparity and derive principles for the design of future stable photoactive molybdenum(III) complexes. article_type: original author: - first_name: Winald R. full_name: Kitzmann, Winald R. last_name: Kitzmann - first_name: David full_name: Hunger, David last_name: Hunger - first_name: Antti-Pekka M. full_name: Reponen, Antti-Pekka M. last_name: Reponen - first_name: Christoph full_name: Förster, Christoph last_name: Förster - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Sascha full_name: Feldmann, Sascha last_name: Feldmann - first_name: Joris full_name: van Slageren, Joris last_name: van Slageren - first_name: Katja full_name: Heinze, Katja last_name: Heinze citation: ama: Kitzmann WR, Hunger D, Reponen A-PM, et al. Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry. 2023;62(39):15797-15808. doi:10.1021/acs.inorgchem.3c02186 apa: Kitzmann, W. R., Hunger, D., Reponen, A.-P. M., Förster, C., Schoch, R., Bauer, M., Feldmann, S., van Slageren, J., & Heinze, K. (2023). Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry, 62(39), 15797–15808. https://doi.org/10.1021/acs.inorgchem.3c02186 bibtex: '@article{Kitzmann_Hunger_Reponen_Förster_Schoch_Bauer_Feldmann_van Slageren_Heinze_2023, title={Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby}, volume={62}, DOI={10.1021/acs.inorgchem.3c02186}, number={39}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Kitzmann, Winald R. and Hunger, David and Reponen, Antti-Pekka M. and Förster, Christoph and Schoch, Roland and Bauer, Matthias and Feldmann, Sascha and van Slageren, Joris and Heinze, Katja}, year={2023}, pages={15797–15808} }' chicago: 'Kitzmann, Winald R., David Hunger, Antti-Pekka M. Reponen, Christoph Förster, Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, and Katja Heinze. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry 62, no. 39 (2023): 15797–808. https://doi.org/10.1021/acs.inorgchem.3c02186.' ieee: 'W. R. Kitzmann et al., “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby,” Inorganic Chemistry, vol. 62, no. 39, pp. 15797–15808, 2023, doi: 10.1021/acs.inorgchem.3c02186.' mla: Kitzmann, Winald R., et al. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry, vol. 62, no. 39, American Chemical Society (ACS), 2023, pp. 15797–808, doi:10.1021/acs.inorgchem.3c02186. short: W.R. Kitzmann, D. Hunger, A.-P.M. Reponen, C. Förster, R. Schoch, M. Bauer, S. Feldmann, J. van Slageren, K. Heinze, Inorganic Chemistry 62 (2023) 15797–15808. date_created: 2024-03-07T09:57:30Z date_updated: 2024-03-07T10:02:58Z department: - _id: '306' doi: 10.1021/acs.inorgchem.3c02186 intvolume: ' 62' issue: '39' keyword: - Inorganic Chemistry - Physical and Theoretical Chemistry language: - iso: eng page: 15797-15808 publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) status: public title: Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby type: journal_article user_id: '48467' volume: 62 year: '2023' ... --- _id: '52344' abstract: - lang: eng text: Macrocyclization reactions are still challenging due to competing oligomerization, which requires the use of small substrate concentrations. Here, the cationic tungsten imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+ B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene; B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3 and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray absorption spectroscopy of W1@OMS showed that even though the catalyst structure is contracted due to confinement by the mesopores, both the oxidation state and structure of the catalyst stayed intact upon immobilization. Catalytic testing with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization (MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors, allowing high substrate concentrations of 25 mM. With the supported complexes, a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from 17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement effect. A comparison of the two supported tungsten-based catalysts showed that W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity which can be rationalized by the structures of the catalysts. article_type: original author: - first_name: Felix full_name: Ziegler, Felix last_name: Ziegler - first_name: Johanna R. full_name: Bruckner, Johanna R. last_name: Bruckner - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Patrick full_name: Probst, Patrick last_name: Probst - first_name: Boshra full_name: Atwi, Boshra last_name: Atwi - first_name: Michael R. full_name: Buchmeiser, Michael R. last_name: Buchmeiser citation: ama: Ziegler F, Bruckner JR, Nowakowski M, et al. Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem. 2023;15(21). doi:10.1002/cctc.202300871 apa: Ziegler, F., Bruckner, J. R., Nowakowski, M., Bauer, M., Probst, P., Atwi, B., & Buchmeiser, M. R. (2023). Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem, 15(21). https://doi.org/10.1002/cctc.202300871 bibtex: '@article{Ziegler_Bruckner_Nowakowski_Bauer_Probst_Atwi_Buchmeiser_2023, title={Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes}, volume={15}, DOI={10.1002/cctc.202300871}, number={21}, journal={ChemCatChem}, publisher={Wiley}, author={Ziegler, Felix and Bruckner, Johanna R. and Nowakowski, Michał and Bauer, Matthias and Probst, Patrick and Atwi, Boshra and Buchmeiser, Michael R.}, year={2023} }' chicago: Ziegler, Felix, Johanna R. Bruckner, Michał Nowakowski, Matthias Bauer, Patrick Probst, Boshra Atwi, and Michael R. Buchmeiser. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem 15, no. 21 (2023). https://doi.org/10.1002/cctc.202300871. ieee: 'F. Ziegler et al., “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes,” ChemCatChem, vol. 15, no. 21, 2023, doi: 10.1002/cctc.202300871.' mla: Ziegler, Felix, et al. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem, vol. 15, no. 21, Wiley, 2023, doi:10.1002/cctc.202300871. short: F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R. Buchmeiser, ChemCatChem 15 (2023). date_created: 2024-03-07T09:44:33Z date_updated: 2024-05-07T11:41:51Z department: - _id: '306' doi: 10.1002/cctc.202300871 intvolume: ' 15' issue: '21' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Catalysis language: - iso: eng publication: ChemCatChem publication_identifier: issn: - 1867-3880 - 1867-3899 publication_status: published publisher: Wiley status: public title: Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes type: journal_article user_id: '48467' volume: 15 year: '2023' ... --- _id: '46543' abstract: - lang: eng text: The influence of nanoscale surface topography on protein adsorption is highly important for numerous applications in medicine and technology. Herein, ferritin adsorption at flat and nanofaceted, single-crystalline Al2O3 surfaces is investigated using atomic force microscopy and X-ray photoelectron spectroscopy. The nanofaceted surfaces are generated by the thermal annealing of Al2O3 wafers at temperatures above 1000 °C, which leads to the formation of faceted saw-tooth-like surface topographies with periodicities of about 160 nm and amplitudes of about 15 nm. Ferritin adsorption at these nanofaceted surfaces is notably suppressed compared to the flat surface at a concentration of 10 mg/mL, which is attributed to lower adsorption affinities of the newly formed facets. Consequently, adsorption is restricted mostly to the pattern grooves, where the proteins can maximize their contact area with the surface. However, this effect depends on the protein concentration, with an inverse trend being observed at 30 mg/mL. Furthermore, different ferritin adsorption behavior is observed at topographically similar nanofacet patterns fabricated at different annealing temperatures and attributed to different step and kink densities. These results demonstrate that while protein adsorption at solid surfaces can be notably affected by nanofacet patterns, fine-tuning protein adsorption in this way requires the precise control of facet properties. article_number: '12808' author: - first_name: Bhanu K. full_name: Pothineni, Bhanu K. last_name: Pothineni - first_name: Sabrina full_name: Kollmann, Sabrina last_name: Kollmann - first_name: Xinyang full_name: Li, Xinyang last_name: Li - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier - first_name: Denise J. full_name: Erb, Denise J. last_name: Erb - first_name: Adrian full_name: Keller, Adrian id: '48864' last_name: Keller orcid: 0000-0001-7139-3110 citation: ama: Pothineni BK, Kollmann S, Li X, Grundmeier G, Erb DJ, Keller A. Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces. International Journal of Molecular Sciences. 2023;24(16). doi:10.3390/ijms241612808 apa: Pothineni, B. K., Kollmann, S., Li, X., Grundmeier, G., Erb, D. J., & Keller, A. (2023). Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces. International Journal of Molecular Sciences, 24(16), Article 12808. https://doi.org/10.3390/ijms241612808 bibtex: '@article{Pothineni_Kollmann_Li_Grundmeier_Erb_Keller_2023, title={Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces}, volume={24}, DOI={10.3390/ijms241612808}, number={1612808}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Pothineni, Bhanu K. and Kollmann, Sabrina and Li, Xinyang and Grundmeier, Guido and Erb, Denise J. and Keller, Adrian}, year={2023} }' chicago: Pothineni, Bhanu K., Sabrina Kollmann, Xinyang Li, Guido Grundmeier, Denise J. Erb, and Adrian Keller. “Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces.” International Journal of Molecular Sciences 24, no. 16 (2023). https://doi.org/10.3390/ijms241612808. ieee: 'B. K. Pothineni, S. Kollmann, X. Li, G. Grundmeier, D. J. Erb, and A. Keller, “Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces,” International Journal of Molecular Sciences, vol. 24, no. 16, Art. no. 12808, 2023, doi: 10.3390/ijms241612808.' mla: Pothineni, Bhanu K., et al. “Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces.” International Journal of Molecular Sciences, vol. 24, no. 16, 12808, MDPI AG, 2023, doi:10.3390/ijms241612808. short: B.K. Pothineni, S. Kollmann, X. Li, G. Grundmeier, D.J. Erb, A. Keller, International Journal of Molecular Sciences 24 (2023). date_created: 2023-08-16T10:52:25Z date_updated: 2023-08-16T10:53:00Z department: - _id: '302' doi: 10.3390/ijms241612808 intvolume: ' 24' issue: '16' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Computer Science Applications - Spectroscopy - Molecular Biology - General Medicine - Catalysis language: - iso: eng publication: International Journal of Molecular Sciences publication_identifier: issn: - 1422-0067 publication_status: published publisher: MDPI AG status: public title: Adsorption of Ferritin at Nanofaceted Al2O3 Surfaces type: journal_article user_id: '48864' volume: 24 year: '2023' ... --- _id: '37200' abstract: - lang: eng text: (1) This work answers the question of whether and to what extent there is a significant difference in mechanical properties when different additive manufacturing processes are applied to the material 1.2709. The Laser-Powder-Bed-Fusion (L-PBF) and Laser-Metal-Deposition (LMD) processes are considered, as they differ fundamentally in the way a part is manufactured. (2) Known process parameters for low-porosity parts were used to fabricate tensile strength specimens. Half of the specimens were heat-treated, and all specimens were tested for mechanical properties in a quasi-static tensile test. In addition, the material hardness was determined. (3) It was found that, firstly, heat treatment resulted in a sharp increase in mechanical properties such as hardness, elastic modulus, yield strength and ultimate strength. In addition to the increase in these properties, the elongation at break also decreases significantly after heat treatment. The choice of process, on the other hand, does not give either process a clear advantage in terms of mechanical properties but shows that it is necessary to consider the essential mechanical properties for a desired application. article_number: '157' article_type: original author: - first_name: Stefan full_name: Gnaase, Stefan id: '25730' last_name: Gnaase - first_name: Dennis full_name: Niggemeyer, Dennis id: '77214' last_name: Niggemeyer - first_name: Dennis full_name: Lehnert, Dennis id: '90491' last_name: Lehnert - first_name: Christian full_name: Bödger, Christian id: '93904' last_name: Bödger - first_name: Thomas full_name: Tröster, Thomas id: '553' last_name: Tröster citation: ama: Gnaase S, Niggemeyer D, Lehnert D, Bödger C, Tröster T. Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD &amp; L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709. Crystals. 2023;13(2). doi:10.3390/cryst13020157 apa: Gnaase, S., Niggemeyer, D., Lehnert, D., Bödger, C., & Tröster, T. (2023). Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD &amp; L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709. Crystals, 13(2), Article 157. https://doi.org/10.3390/cryst13020157 bibtex: '@article{Gnaase_Niggemeyer_Lehnert_Bödger_Tröster_2023, title={Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD &amp; L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709}, volume={13}, DOI={10.3390/cryst13020157}, number={2157}, journal={Crystals}, publisher={MDPI AG}, author={Gnaase, Stefan and Niggemeyer, Dennis and Lehnert, Dennis and Bödger, Christian and Tröster, Thomas}, year={2023} }' chicago: Gnaase, Stefan, Dennis Niggemeyer, Dennis Lehnert, Christian Bödger, and Thomas Tröster. “Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD &amp; L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709.” Crystals 13, no. 2 (2023). https://doi.org/10.3390/cryst13020157. ieee: 'S. Gnaase, D. Niggemeyer, D. Lehnert, C. Bödger, and T. Tröster, “Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD &amp; L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709,” Crystals, vol. 13, no. 2, Art. no. 157, 2023, doi: 10.3390/cryst13020157.' mla: Gnaase, Stefan, et al. “Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD &amp; L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709.” Crystals, vol. 13, no. 2, 157, MDPI AG, 2023, doi:10.3390/cryst13020157. short: S. Gnaase, D. Niggemeyer, D. Lehnert, C. Bödger, T. Tröster, Crystals 13 (2023). date_created: 2023-01-18T05:44:59Z date_updated: 2025-03-18T12:45:57Z ddc: - '670' department: - _id: '149' - _id: '9' - _id: '321' doi: 10.3390/cryst13020157 file: - access_level: closed content_type: application/pdf creator: cboedger date_created: 2024-11-22T15:55:07Z date_updated: 2024-11-22T15:55:07Z file_id: '57334' file_name: crystals-13-00157.pdf file_size: 5838834 relation: main_file success: 1 file_date_updated: 2024-11-22T15:55:07Z intvolume: ' 13' issue: '2' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: Comparative Study of the Influence of Heat Treatment and Additive Manufacturing Process (LMD & L-PBF) on the Mechanical Properties of Specimens Manufactured from 1.2709 type: journal_article user_id: '90491' volume: 13 year: '2023' ... --- _id: '30209' abstract: - lang: eng text: DNA origami technology enables the folding of DNA strands into complex nanoscale shapes whose properties and interactions with molecular species often deviate significantly from that of genomic DNA. Here, we investigate the salting-out of different DNA origami shapes by the kosmotropic salt ammonium sulfate that is routinely employed in protein precipitation. We find that centrifugation in the presence of 3 M ammonium sulfate results in notable precipitation of DNA origami nanostructures but not of double-stranded genomic DNA. The precipitated DNA origami nanostructures can be resuspended in ammonium sulfate-free buffer without apparent formation of aggregates or loss of structural integrity. Even though quasi-1D six-helix bundle DNA origami are slightly less susceptible toward salting-out than more compact DNA origami triangles and 24-helix bundles, precipitation and recovery yields appear to be mostly independent of DNA origami shape and superstructure. Exploiting the specificity of ammonium sulfate salting-out for DNA origami nanostructures, we further apply this method to separate DNA origami triangles from genomic DNA fragments in a complex mixture. Our results thus demonstrate the possibility of concentrating and purifying DNA origami nanostructures by ammonium sulfate-induced salting-out. author: - first_name: Marcel full_name: Hanke, Marcel last_name: Hanke - first_name: Niklas full_name: Hansen, Niklas last_name: Hansen - first_name: Ruiping full_name: Chen, Ruiping last_name: Chen - first_name: Guido full_name: Grundmeier, Guido last_name: Grundmeier - first_name: Karim full_name: Fahmy, Karim last_name: Fahmy - first_name: Adrian full_name: Keller, Adrian last_name: Keller citation: ama: Hanke M, Hansen N, Chen R, Grundmeier G, Fahmy K, Keller A. Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate. International Journal of Molecular Sciences. 2022;23(5):2817. doi:10.3390/ijms23052817 apa: Hanke, M., Hansen, N., Chen, R., Grundmeier, G., Fahmy, K., & Keller, A. (2022). Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate. International Journal of Molecular Sciences, 23(5), 2817. https://doi.org/10.3390/ijms23052817 bibtex: '@article{Hanke_Hansen_Chen_Grundmeier_Fahmy_Keller_2022, title={Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate}, volume={23}, DOI={10.3390/ijms23052817}, number={5}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Hanke, Marcel and Hansen, Niklas and Chen, Ruiping and Grundmeier, Guido and Fahmy, Karim and Keller, Adrian}, year={2022}, pages={2817} }' chicago: 'Hanke, Marcel, Niklas Hansen, Ruiping Chen, Guido Grundmeier, Karim Fahmy, and Adrian Keller. “Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate.” International Journal of Molecular Sciences 23, no. 5 (2022): 2817. https://doi.org/10.3390/ijms23052817.' ieee: 'M. Hanke, N. Hansen, R. Chen, G. Grundmeier, K. Fahmy, and A. Keller, “Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate,” International Journal of Molecular Sciences, vol. 23, no. 5, p. 2817, 2022, doi: 10.3390/ijms23052817.' mla: Hanke, Marcel, et al. “Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate.” International Journal of Molecular Sciences, vol. 23, no. 5, MDPI AG, 2022, p. 2817, doi:10.3390/ijms23052817. short: M. Hanke, N. Hansen, R. Chen, G. Grundmeier, K. Fahmy, A. Keller, International Journal of Molecular Sciences 23 (2022) 2817. date_created: 2022-03-07T07:28:02Z date_updated: 2022-03-07T07:29:27Z department: - _id: '302' doi: 10.3390/ijms23052817 intvolume: ' 23' issue: '5' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Computer Science Applications - Spectroscopy - Molecular Biology - General Medicine - Catalysis language: - iso: eng page: '2817' publication: International Journal of Molecular Sciences publication_identifier: issn: - 1422-0067 publication_status: published publisher: MDPI AG status: public title: Salting-Out of DNA Origami Nanostructures by Ammonium Sulfate type: journal_article user_id: '48864' volume: 23 year: '2022' ... --- _id: '32108' article_number: '126756' author: - first_name: T. full_name: Henksmeier, T. last_name: Henksmeier - first_name: J.F. full_name: Schulz, J.F. last_name: Schulz - first_name: E. full_name: Kluth, E. last_name: Kluth - first_name: M. full_name: Feneberg, M. last_name: Feneberg - first_name: R. full_name: Goldhahn, R. last_name: Goldhahn - first_name: A.M. full_name: Sanchez, A.M. last_name: Sanchez - first_name: M. full_name: Voigt, M. last_name: Voigt - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter citation: ama: Henksmeier T, Schulz JF, Kluth E, et al. Remote epitaxy of InxGa1-xAs (0 0 1) on graphene covered GaAs(0 0 1) substrates. Journal of Crystal Growth. 2022;593. doi:10.1016/j.jcrysgro.2022.126756 apa: Henksmeier, T., Schulz, J. F., Kluth, E., Feneberg, M., Goldhahn, R., Sanchez, A. M., Voigt, M., Grundmeier, G., & Reuter, D. (2022). Remote epitaxy of InxGa1-xAs (0 0 1) on graphene covered GaAs(0 0 1) substrates. Journal of Crystal Growth, 593, Article 126756. https://doi.org/10.1016/j.jcrysgro.2022.126756 bibtex: '@article{Henksmeier_Schulz_Kluth_Feneberg_Goldhahn_Sanchez_Voigt_Grundmeier_Reuter_2022, title={Remote epitaxy of InxGa1-xAs (0 0 1) on graphene covered GaAs(0 0 1) substrates}, volume={593}, DOI={10.1016/j.jcrysgro.2022.126756}, number={126756}, journal={Journal of Crystal Growth}, publisher={Elsevier BV}, author={Henksmeier, T. and Schulz, J.F. and Kluth, E. and Feneberg, M. and Goldhahn, R. and Sanchez, A.M. and Voigt, M. and Grundmeier, Guido and Reuter, Dirk}, year={2022} }' chicago: Henksmeier, T., J.F. Schulz, E. Kluth, M. Feneberg, R. Goldhahn, A.M. Sanchez, M. Voigt, Guido Grundmeier, and Dirk Reuter. “Remote Epitaxy of InxGa1-XAs (0 0 1) on Graphene Covered GaAs(0 0 1) Substrates.” Journal of Crystal Growth 593 (2022). https://doi.org/10.1016/j.jcrysgro.2022.126756. ieee: 'T. Henksmeier et al., “Remote epitaxy of InxGa1-xAs (0 0 1) on graphene covered GaAs(0 0 1) substrates,” Journal of Crystal Growth, vol. 593, Art. no. 126756, 2022, doi: 10.1016/j.jcrysgro.2022.126756.' mla: Henksmeier, T., et al. “Remote Epitaxy of InxGa1-XAs (0 0 1) on Graphene Covered GaAs(0 0 1) Substrates.” Journal of Crystal Growth, vol. 593, 126756, Elsevier BV, 2022, doi:10.1016/j.jcrysgro.2022.126756. short: T. Henksmeier, J.F. Schulz, E. Kluth, M. Feneberg, R. Goldhahn, A.M. Sanchez, M. Voigt, G. Grundmeier, D. Reuter, Journal of Crystal Growth 593 (2022). date_created: 2022-06-23T06:17:32Z date_updated: 2022-06-23T06:18:32Z department: - _id: '15' - _id: '230' doi: 10.1016/j.jcrysgro.2022.126756 intvolume: ' 593' keyword: - Materials Chemistry - Inorganic Chemistry - Condensed Matter Physics language: - iso: eng publication: Journal of Crystal Growth publication_identifier: issn: - 0022-0248 publication_status: published publisher: Elsevier BV status: public title: Remote epitaxy of InxGa1-xAs (0 0 1) on graphene covered GaAs(0 0 1) substrates type: journal_article user_id: '42514' volume: 593 year: '2022' ... --- _id: '32589' abstract: - lang: eng text: Guanidinium (Gdm) undergoes interactions with both hydrophilic and hydrophobic groups and, thus, is a highly potent denaturant of biomolecular structure. However, our molecular understanding of the interaction of Gdm with proteins and DNA is still rather limited. Here, we investigated the denaturation of DNA origami nanostructures by three Gdm salts, i.e., guanidinium chloride (GdmCl), guanidinium sulfate (Gdm2SO4), and guanidinium thiocyanate (GdmSCN), at different temperatures and in dependence of incubation time. Using DNA origami nanostructures as sensors that translate small molecular transitions into nanostructural changes, the denaturing effects of the Gdm salts were directly visualized by atomic force microscopy. GdmSCN was the most potent DNA denaturant, which caused complete DNA origami denaturation at 50 °C already at a concentration of 2 M. Under such harsh conditions, denaturation occurred within the first 15 min of Gdm exposure, whereas much slower kinetics were observed for the more weakly denaturing salt Gdm2SO4 at 25 °C. Lastly, we observed a novel non-monotonous temperature dependence of DNA origami denaturation in Gdm2SO4 with the fraction of intact nanostructures having an intermediate minimum at about 40 °C. Our results, thus, provide further insights into the highly complex Gdm–DNA interaction and underscore the importance of the counteranion species. author: - first_name: Marcel full_name: Hanke, Marcel last_name: Hanke - first_name: Niklas full_name: Hansen, Niklas last_name: Hansen - first_name: Emilia full_name: Tomm, Emilia last_name: Tomm - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier - first_name: Adrian full_name: Keller, Adrian id: '48864' last_name: Keller orcid: 0000-0001-7139-3110 citation: ama: Hanke M, Hansen N, Tomm E, Grundmeier G, Keller A. Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate. International Journal of Molecular Sciences. 2022;23(15):8547. doi:10.3390/ijms23158547 apa: Hanke, M., Hansen, N., Tomm, E., Grundmeier, G., & Keller, A. (2022). Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate. International Journal of Molecular Sciences, 23(15), 8547. https://doi.org/10.3390/ijms23158547 bibtex: '@article{Hanke_Hansen_Tomm_Grundmeier_Keller_2022, title={Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate}, volume={23}, DOI={10.3390/ijms23158547}, number={15}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Hanke, Marcel and Hansen, Niklas and Tomm, Emilia and Grundmeier, Guido and Keller, Adrian}, year={2022}, pages={8547} }' chicago: 'Hanke, Marcel, Niklas Hansen, Emilia Tomm, Guido Grundmeier, and Adrian Keller. “Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate.” International Journal of Molecular Sciences 23, no. 15 (2022): 8547. https://doi.org/10.3390/ijms23158547.' ieee: 'M. Hanke, N. Hansen, E. Tomm, G. Grundmeier, and A. Keller, “Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate,” International Journal of Molecular Sciences, vol. 23, no. 15, p. 8547, 2022, doi: 10.3390/ijms23158547.' mla: Hanke, Marcel, et al. “Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate.” International Journal of Molecular Sciences, vol. 23, no. 15, MDPI AG, 2022, p. 8547, doi:10.3390/ijms23158547. short: M. Hanke, N. Hansen, E. Tomm, G. Grundmeier, A. Keller, International Journal of Molecular Sciences 23 (2022) 8547. date_created: 2022-08-08T06:39:20Z date_updated: 2022-08-08T06:40:14Z department: - _id: '302' doi: 10.3390/ijms23158547 intvolume: ' 23' issue: '15' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Computer Science Applications - Spectroscopy - Molecular Biology - General Medicine - Catalysis language: - iso: eng page: '8547' publication: International Journal of Molecular Sciences publication_identifier: issn: - 1422-0067 publication_status: published publisher: MDPI AG status: public title: Time-Dependent DNA Origami Denaturation by Guanidinium Chloride, Guanidinium Sulfate, and Guanidinium Thiocyanate type: journal_article user_id: '48864' volume: 23 year: '2022' ... --- _id: '31241' article_number: '126715' author: - first_name: A.K. full_name: Verma, A.K. last_name: Verma - first_name: F. full_name: Bopp, F. last_name: Bopp - first_name: J.J. full_name: Finley, J.J. last_name: Finley - first_name: B. full_name: Jonas, B. last_name: Jonas - first_name: A. full_name: Zrenner, A. last_name: Zrenner - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter citation: ama: Verma AK, Bopp F, Finley JJ, Jonas B, Zrenner A, Reuter D. Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy. Journal of Crystal Growth. Published online 2022. doi:10.1016/j.jcrysgro.2022.126715 apa: Verma, A. K., Bopp, F., Finley, J. J., Jonas, B., Zrenner, A., & Reuter, D. (2022). Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy. Journal of Crystal Growth, Article 126715. https://doi.org/10.1016/j.jcrysgro.2022.126715 bibtex: '@article{Verma_Bopp_Finley_Jonas_Zrenner_Reuter_2022, title={Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy}, DOI={10.1016/j.jcrysgro.2022.126715}, number={126715}, journal={Journal of Crystal Growth}, publisher={Elsevier BV}, author={Verma, A.K. and Bopp, F. and Finley, J.J. and Jonas, B. and Zrenner, A. and Reuter, Dirk}, year={2022} }' chicago: Verma, A.K., F. Bopp, J.J. Finley, B. Jonas, A. Zrenner, and Dirk Reuter. “Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy.” Journal of Crystal Growth, 2022. https://doi.org/10.1016/j.jcrysgro.2022.126715. ieee: 'A. K. Verma, F. Bopp, J. J. Finley, B. Jonas, A. Zrenner, and D. Reuter, “Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy,” Journal of Crystal Growth, Art. no. 126715, 2022, doi: 10.1016/j.jcrysgro.2022.126715.' mla: Verma, A. K., et al. “Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy.” Journal of Crystal Growth, 126715, Elsevier BV, 2022, doi:10.1016/j.jcrysgro.2022.126715. short: A.K. Verma, F. Bopp, J.J. Finley, B. Jonas, A. Zrenner, D. Reuter, Journal of Crystal Growth (2022). date_created: 2022-05-13T06:11:50Z date_updated: 2022-05-13T06:12:40Z department: - _id: '15' - _id: '230' doi: 10.1016/j.jcrysgro.2022.126715 keyword: - Materials Chemistry - Inorganic Chemistry - Condensed Matter Physics language: - iso: eng publication: Journal of Crystal Growth publication_identifier: issn: - 0022-0248 publication_status: published publisher: Elsevier BV status: public title: Low Areal Densities of InAs Quantum Dots on GaAs(100) Prepared by Molecular Beam Epitaxy type: journal_article user_id: '42514' year: '2022' ... --- _id: '47987' abstract: - lang: eng text: AbstractPure samples of colorless, air‐stable Ba(BO2OH) crystals were obtained from Ba(NO3)2 and H3BO3 under the ultra‐alkaline conditions of a KOH hydroflux at about 250 °C. The product formation depends on the water‐base molar ratio and the molar ratio of the starting materials. B(OH)3 acts as a proton donor (Brønsted acid) rather than a hydroxide acceptor (Lewis acid). Ba(BO2OH) crystallizes in the non‐centrosymmetric orthorhombic space group P212121. Hydrogen bonds connect the almost planar (BO2OH)2− anions, which are isostructural to HCO3−, into a syndiotactic chain. IR and Raman spectroscopy confirm the presence of hydroxide groups, which are involved in weak hydrogen bonds. Upon heating in air to about 450 °C, Ba(BO2OH) dehydrates to Ba2B2O5. Moreover, the non‐centrosymmetric structure of Ba(BO2OH) crystals was verified with power‐dependent confocal Second Harmonic Generation (SHG) microscopy indicating large conversion efficiencies in ambient atmosphere. article_number: ' e2022001' article_type: original author: - first_name: Yuxi full_name: Li, Yuxi last_name: Li - first_name: Peter A. full_name: Hegarty, Peter A. last_name: Hegarty - first_name: Michael full_name: Rüsing, Michael id: '22501' last_name: Rüsing orcid: 0000-0003-4682-4577 - first_name: Lukas M. full_name: Eng, Lukas M. last_name: Eng - first_name: Michael full_name: Ruck, Michael last_name: Ruck citation: ama: Li Y, Hegarty PA, Rüsing M, Eng LM, Ruck M. Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation. Zeitschrift für anorganische und allgemeine Chemie. 2022;648(21). doi:10.1002/zaac.202200193 apa: Li, Y., Hegarty, P. A., Rüsing, M., Eng, L. M., & Ruck, M. (2022). Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation. Zeitschrift Für Anorganische Und Allgemeine Chemie, 648(21), Article e2022001. https://doi.org/10.1002/zaac.202200193 bibtex: '@article{Li_Hegarty_Rüsing_Eng_Ruck_2022, title={Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation}, volume={648}, DOI={10.1002/zaac.202200193}, number={21e2022001}, journal={Zeitschrift für anorganische und allgemeine Chemie}, publisher={Wiley}, author={Li, Yuxi and Hegarty, Peter A. and Rüsing, Michael and Eng, Lukas M. and Ruck, Michael}, year={2022} }' chicago: Li, Yuxi, Peter A. Hegarty, Michael Rüsing, Lukas M. Eng, and Michael Ruck. “Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation.” Zeitschrift Für Anorganische Und Allgemeine Chemie 648, no. 21 (2022). https://doi.org/10.1002/zaac.202200193. ieee: 'Y. Li, P. A. Hegarty, M. Rüsing, L. M. Eng, and M. Ruck, “Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation,” Zeitschrift für anorganische und allgemeine Chemie, vol. 648, no. 21, Art. no. e2022001, 2022, doi: 10.1002/zaac.202200193.' mla: Li, Yuxi, et al. “Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation.” Zeitschrift Für Anorganische Und Allgemeine Chemie, vol. 648, no. 21, e2022001, Wiley, 2022, doi:10.1002/zaac.202200193. short: Y. Li, P.A. Hegarty, M. Rüsing, L.M. Eng, M. Ruck, Zeitschrift Für Anorganische Und Allgemeine Chemie 648 (2022). date_created: 2023-10-11T08:56:26Z date_updated: 2023-10-11T08:59:51Z doi: 10.1002/zaac.202200193 extern: '1' intvolume: ' 648' issue: '21' keyword: - Inorganic Chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/zaac.202200193 oa: '1' publication: Zeitschrift für anorganische und allgemeine Chemie publication_identifier: issn: - 0044-2313 - 1521-3749 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: Ba(BO2OH) – A Monoprotonated Monoborate from Hydroflux Showing Intense Second Harmonic Generation type: journal_article user_id: '22501' volume: 648 year: '2022' ... --- _id: '40988' abstract: - lang: eng text: Increasing the metal-to-ligand charge transfer (MLCT) excited state lifetime of polypyridine iron(II) complexes can be achieved by lowering the ligand's π* orbital energy and by increasing the ligand field splitting. In the homo- and heteroleptic complexes [Fe(cpmp)2]2+ (12+) and [Fe(cpmp)(ddpd)]2+ (22+) with the tridentate ligands 6,2’’-carboxypyridyl-2,2’-methylamine-pyridyl-pyridine (cpmp) and N,N’-dimethyl-N,N’-di-pyridin-2-ylpyridine-2,6-diamine (ddpd) two or one dipyridyl ketone moieties provide low energy π* acceptor orbitals. A good metal-ligand orbital overlap to increase the ligand field splitting is achieved by optimizing the octahedricity through CO and NMe units between the coordinating pyridines which enable the formation of six-membered chelate rings. The push-pull ligand cpmp provides intra-ligand and ligand-to-ligand charge transfer (ILCT, LL'CT) excited states in addition to MLCT excited states. Ground and excited state properties of 12+ and 22+ were accessed by X-ray diffraction analyses, resonance Raman spectroscopy, (spectro)electrochemistry, EPR spectroscopy, X-ray emission spectroscopy, static and time-resolved IR and UV/Vis/NIR absorption spectroscopy as well as quantum chemical calculations. author: - first_name: Sebastian full_name: Weber, Sebastian last_name: Weber - first_name: Ronny T. full_name: Zimmermann, Ronny T. last_name: Zimmermann - first_name: Jens full_name: Bremer, Jens last_name: Bremer - first_name: Ken L. full_name: Abel, Ken L. last_name: Abel - first_name: David full_name: Poppitz, David last_name: Poppitz - first_name: Nils full_name: Prinz, Nils last_name: Prinz - first_name: Jan full_name: Ilsemann, Jan last_name: Ilsemann - first_name: Sven full_name: Wendholt, Sven last_name: Wendholt - first_name: Qingxin full_name: Yang, Qingxin last_name: Yang - first_name: Reihaneh full_name: Pashminehazar, Reihaneh last_name: Pashminehazar - first_name: Federico full_name: Monaco, Federico last_name: Monaco - first_name: Peter full_name: Cloetens, Peter last_name: Cloetens - first_name: Xiaohui full_name: Huang, Xiaohui last_name: Huang - first_name: Christian full_name: Kübel, Christian last_name: Kübel - first_name: Evgenii full_name: Kondratenko, Evgenii last_name: Kondratenko - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Marcus full_name: Bäumer, Marcus last_name: Bäumer - first_name: Mirijam full_name: Zobel, Mirijam last_name: Zobel - first_name: Roger full_name: Gläser, Roger last_name: Gläser - first_name: Kai full_name: Sundmacher, Kai last_name: Sundmacher - first_name: Thomas L. full_name: Sheppard, Thomas L. last_name: Sheppard citation: ama: 'Weber S, Zimmermann RT, Bremer J, et al. Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation. ChemCatChem. 2022;14(8). doi:10.1002/cctc.202101878' apa: 'Weber, S., Zimmermann, R. T., Bremer, J., Abel, K. L., Poppitz, D., Prinz, N., Ilsemann, J., Wendholt, S., Yang, Q., Pashminehazar, R., Monaco, F., Cloetens, P., Huang, X., Kübel, C., Kondratenko, E., Bauer, M., Bäumer, M., Zobel, M., Gläser, R., … Sheppard, T. L. (2022). Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation. ChemCatChem, 14(8). https://doi.org/10.1002/cctc.202101878' bibtex: '@article{Weber_Zimmermann_Bremer_Abel_Poppitz_Prinz_Ilsemann_Wendholt_Yang_Pashminehazar_et al._2022, title={Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation}, volume={14}, DOI={10.1002/cctc.202101878}, number={8}, journal={ChemCatChem}, publisher={Wiley}, author={Weber, Sebastian and Zimmermann, Ronny T. and Bremer, Jens and Abel, Ken L. and Poppitz, David and Prinz, Nils and Ilsemann, Jan and Wendholt, Sven and Yang, Qingxin and Pashminehazar, Reihaneh and et al.}, year={2022} }' chicago: 'Weber, Sebastian, Ronny T. Zimmermann, Jens Bremer, Ken L. Abel, David Poppitz, Nils Prinz, Jan Ilsemann, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation.” ChemCatChem 14, no. 8 (2022). https://doi.org/10.1002/cctc.202101878.' ieee: 'S. Weber et al., “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation,” ChemCatChem, vol. 14, no. 8, 2022, doi: 10.1002/cctc.202101878.' mla: 'Weber, Sebastian, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation.” ChemCatChem, vol. 14, no. 8, Wiley, 2022, doi:10.1002/cctc.202101878.' short: S. Weber, R.T. Zimmermann, J. Bremer, K.L. Abel, D. Poppitz, N. Prinz, J. Ilsemann, S. Wendholt, Q. Yang, R. Pashminehazar, F. Monaco, P. Cloetens, X. Huang, C. Kübel, E. Kondratenko, M. Bauer, M. Bäumer, M. Zobel, R. Gläser, K. Sundmacher, T.L. Sheppard, ChemCatChem 14 (2022). date_created: 2023-01-30T16:25:02Z date_updated: 2024-05-08T13:03:51Z department: - _id: '35' - _id: '306' doi: 10.1002/cctc.202101878 intvolume: ' 14' issue: '8' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Catalysis language: - iso: eng publication: ChemCatChem publication_identifier: issn: - 1867-3880 - 1867-3899 publication_status: published publisher: Wiley status: public title: 'Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation' type: journal_article user_id: '48467' volume: 14 year: '2022' ... --- _id: '41208' author: - first_name: Sebastian full_name: Weber, Sebastian last_name: Weber - first_name: Ronny T. full_name: Zimmermann, Ronny T. last_name: Zimmermann - first_name: Jens full_name: Bremer, Jens last_name: Bremer - first_name: Ken L. full_name: Abel, Ken L. last_name: Abel - first_name: David full_name: Poppitz, David last_name: Poppitz - first_name: Nils full_name: Prinz, Nils last_name: Prinz - first_name: Jan full_name: Ilsemann, Jan last_name: Ilsemann - first_name: Sven full_name: Strübbe, Sven id: '76968' last_name: Strübbe - first_name: Qingxin full_name: Yang, Qingxin last_name: Yang - first_name: Reihaneh full_name: Pashminehazar, Reihaneh last_name: Pashminehazar - first_name: Federico full_name: Monaco, Federico last_name: Monaco - first_name: Peter full_name: Cloetens, Peter last_name: Cloetens - first_name: Xiaohui full_name: Huang, Xiaohui last_name: Huang - first_name: Christian full_name: Kübel, Christian last_name: Kübel - first_name: Evgenii full_name: Kondratenko, Evgenii last_name: Kondratenko - first_name: Matthias full_name: Bauer, Matthias last_name: Bauer - first_name: Marcus full_name: Bäumer, Marcus last_name: Bäumer - first_name: Mirijam full_name: Zobel, Mirijam last_name: Zobel - first_name: Roger full_name: Gläser, Roger last_name: Gläser - first_name: Kai full_name: Sundmacher, Kai last_name: Sundmacher - first_name: Thomas L. full_name: Sheppard, Thomas L. last_name: Sheppard citation: ama: 'Weber S, Zimmermann RT, Bremer J, et al. Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation. ChemCatChem. 2022;14(8). doi:10.1002/cctc.202101878' apa: 'Weber, S., Zimmermann, R. T., Bremer, J., Abel, K. L., Poppitz, D., Prinz, N., Ilsemann, J., Strübbe, S., Yang, Q., Pashminehazar, R., Monaco, F., Cloetens, P., Huang, X., Kübel, C., Kondratenko, E., Bauer, M., Bäumer, M., Zobel, M., Gläser, R., … Sheppard, T. L. (2022). Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation. ChemCatChem, 14(8). https://doi.org/10.1002/cctc.202101878' bibtex: '@article{Weber_Zimmermann_Bremer_Abel_Poppitz_Prinz_Ilsemann_Strübbe_Yang_Pashminehazar_et al._2022, title={Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation}, volume={14}, DOI={10.1002/cctc.202101878}, number={8}, journal={ChemCatChem}, publisher={Wiley}, author={Weber, Sebastian and Zimmermann, Ronny T. and Bremer, Jens and Abel, Ken L. and Poppitz, David and Prinz, Nils and Ilsemann, Jan and Strübbe, Sven and Yang, Qingxin and Pashminehazar, Reihaneh and et al.}, year={2022} }' chicago: 'Weber, Sebastian, Ronny T. Zimmermann, Jens Bremer, Ken L. Abel, David Poppitz, Nils Prinz, Jan Ilsemann, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation.” ChemCatChem 14, no. 8 (2022). https://doi.org/10.1002/cctc.202101878.' ieee: 'S. Weber et al., “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation,” ChemCatChem, vol. 14, no. 8, 2022, doi: 10.1002/cctc.202101878.' mla: 'Weber, Sebastian, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation.” ChemCatChem, vol. 14, no. 8, Wiley, 2022, doi:10.1002/cctc.202101878.' short: S. Weber, R.T. Zimmermann, J. Bremer, K.L. Abel, D. Poppitz, N. Prinz, J. Ilsemann, S. Strübbe, Q. Yang, R. Pashminehazar, F. Monaco, P. Cloetens, X. Huang, C. Kübel, E. Kondratenko, M. Bauer, M. Bäumer, M. Zobel, R. Gläser, K. Sundmacher, T.L. Sheppard, ChemCatChem 14 (2022). date_created: 2023-01-31T14:04:55Z date_updated: 2023-01-31T14:05:50Z doi: 10.1002/cctc.202101878 intvolume: ' 14' issue: '8' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Catalysis language: - iso: eng publication: ChemCatChem publication_identifier: issn: - 1867-3880 - 1867-3899 publication_status: published publisher: Wiley status: public title: 'Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3Reference Catalyst for CO2Methanation' type: journal_article user_id: '76968' volume: 14 year: '2022' ... --- _id: '41497' abstract: - lang: eng text: In this study, the design, additive manufacturing and experimental as well as simulation investigation of mechanical and thermal properties of cellular solids are addressed. For this, two cellular solids having nested and non-nested structures are designed and additively manufactured via laser powder bed fusion. The primary objective is to design cellular solids which absorb a significant amount of energy upon impact loading without transmitting a high amount of stress into the cellular solids. Therefore, compression testing of the two cellular solids is performed. The nested and non-nested cellular solids show similar energy absorption properties; however, the nested cellular solid transmits a lower amount of stress in the cellular structure compared to the non-nested cellular solid. The experimentally measured strain (by DIC) in the interior region of the nested cellular solid is lower despite a higher value of externally imposed compressive strain. The second objective of this study is to determine the thermal insulation properties of cellular solids. For measuring the thermal insulation properties, the samples are placed on a hot plate; and the surface temperature distribution is measured by an infrared camera. The thermal insulating performance of both cellular types is sufficient for temperatures exceeding 100 °C. However, the thermal insulating performance of a non-nested cellular solid is slightly better than that of the nested cellular solid. Additional thermal simulations predict a relatively higher temperature distribution on the cellular solid surfaces compared to experimental results. The simulated residual stress shows a similar distribution for both types, but the magnitude of residual stress is different for the cellular solids upon cooling from different temperatures of the hot plate. article_number: '1217' author: - first_name: Sudipta full_name: Pramanik, Sudipta last_name: Pramanik - first_name: Dennis full_name: Milaege, Dennis last_name: Milaege - first_name: Kay-Peter full_name: Hoyer, Kay-Peter id: '48411' last_name: Hoyer - first_name: Mirko full_name: Schaper, Mirko id: '43720' last_name: Schaper citation: ama: 'Pramanik S, Milaege D, Hoyer K-P, Schaper M. Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study. Crystals. 2022;12(9). doi:10.3390/cryst12091217' apa: 'Pramanik, S., Milaege, D., Hoyer, K.-P., & Schaper, M. (2022). Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study. Crystals, 12(9), Article 1217. https://doi.org/10.3390/cryst12091217' bibtex: '@article{Pramanik_Milaege_Hoyer_Schaper_2022, title={Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study}, volume={12}, DOI={10.3390/cryst12091217}, number={91217}, journal={Crystals}, publisher={MDPI AG}, author={Pramanik, Sudipta and Milaege, Dennis and Hoyer, Kay-Peter and Schaper, Mirko}, year={2022} }' chicago: 'Pramanik, Sudipta, Dennis Milaege, Kay-Peter Hoyer, and Mirko Schaper. “Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study.” Crystals 12, no. 9 (2022). https://doi.org/10.3390/cryst12091217.' ieee: 'S. Pramanik, D. Milaege, K.-P. Hoyer, and M. Schaper, “Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study,” Crystals, vol. 12, no. 9, Art. no. 1217, 2022, doi: 10.3390/cryst12091217.' mla: 'Pramanik, Sudipta, et al. “Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study.” Crystals, vol. 12, no. 9, 1217, MDPI AG, 2022, doi:10.3390/cryst12091217.' short: S. Pramanik, D. Milaege, K.-P. Hoyer, M. Schaper, Crystals 12 (2022). date_created: 2023-02-02T14:27:40Z date_updated: 2023-04-27T16:45:48Z department: - _id: '9' - _id: '158' doi: 10.3390/cryst12091217 intvolume: ' 12' issue: '9' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG quality_controlled: '1' status: public title: 'Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study' type: journal_article user_id: '43720' volume: 12 year: '2022' ... --- _id: '41489' abstract: - lang: eng text: In this study, the design, additive manufacturing and experimental as well as simulation investigation of mechanical and thermal properties of cellular solids are addressed. For this, two cellular solids having nested and non-nested structures are designed and additively manufactured via laser powder bed fusion. The primary objective is to design cellular solids which absorb a significant amount of energy upon impact loading without transmitting a high amount of stress into the cellular solids. Therefore, compression testing of the two cellular solids is performed. The nested and non-nested cellular solids show similar energy absorption properties; however, the nested cellular solid transmits a lower amount of stress in the cellular structure compared to the non-nested cellular solid. The experimentally measured strain (by DIC) in the interior region of the nested cellular solid is lower despite a higher value of externally imposed compressive strain. The second objective of this study is to determine the thermal insulation properties of cellular solids. For measuring the thermal insulation properties, the samples are placed on a hot plate; and the surface temperature distribution is measured by an infrared camera. The thermal insulating performance of both cellular types is sufficient for temperatures exceeding 100 °C. However, the thermal insulating performance of a non-nested cellular solid is slightly better than that of the nested cellular solid. Additional thermal simulations predict a relatively higher temperature distribution on the cellular solid surfaces compared to experimental results. The simulated residual stress shows a similar distribution for both types, but the magnitude of residual stress is different for the cellular solids upon cooling from different temperatures of the hot plate. article_number: '1217' author: - first_name: Sudipta full_name: Pramanik, Sudipta last_name: Pramanik - first_name: Dennis full_name: Milaege, Dennis last_name: Milaege - first_name: Kay-Peter full_name: Hoyer, Kay-Peter last_name: Hoyer - first_name: Mirko full_name: Schaper, Mirko last_name: Schaper citation: ama: 'Pramanik S, Milaege D, Hoyer K-P, Schaper M. Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study. Crystals. 2022;12(9). doi:10.3390/cryst12091217' apa: 'Pramanik, S., Milaege, D., Hoyer, K.-P., & Schaper, M. (2022). Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study. Crystals, 12(9), Article 1217. https://doi.org/10.3390/cryst12091217' bibtex: '@article{Pramanik_Milaege_Hoyer_Schaper_2022, title={Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study}, volume={12}, DOI={10.3390/cryst12091217}, number={91217}, journal={Crystals}, publisher={MDPI AG}, author={Pramanik, Sudipta and Milaege, Dennis and Hoyer, Kay-Peter and Schaper, Mirko}, year={2022} }' chicago: 'Pramanik, Sudipta, Dennis Milaege, Kay-Peter Hoyer, and Mirko Schaper. “Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study.” Crystals 12, no. 9 (2022). https://doi.org/10.3390/cryst12091217.' ieee: 'S. Pramanik, D. Milaege, K.-P. Hoyer, and M. Schaper, “Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study,” Crystals, vol. 12, no. 9, Art. no. 1217, 2022, doi: 10.3390/cryst12091217.' mla: 'Pramanik, Sudipta, et al. “Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study.” Crystals, vol. 12, no. 9, 1217, MDPI AG, 2022, doi:10.3390/cryst12091217.' short: S. Pramanik, D. Milaege, K.-P. Hoyer, M. Schaper, Crystals 12 (2022). date_created: 2023-02-02T14:22:59Z date_updated: 2023-04-27T16:48:04Z department: - _id: '9' - _id: '158' doi: 10.3390/cryst12091217 intvolume: ' 12' issue: '9' keyword: - Inorganic Chemistry - Condensed Matter Physics - General Materials Science - General Chemical Engineering language: - iso: eng publication: Crystals publication_identifier: issn: - 2073-4352 publication_status: published publisher: MDPI AG status: public title: 'Additively Manufactured Nested and Non-Nested Cellular Solids for Effective Stress Distribution and Thermal Insulation Applications: An Experimental and Finite Element Analysis Study' type: journal_article user_id: '48411' volume: 12 year: '2022' ... --- _id: '31019' author: - first_name: Fabian A. full_name: Watt, Fabian A. last_name: Watt - first_name: Benedikt full_name: Sieland, Benedikt last_name: Sieland - first_name: Nicole full_name: Dickmann, Nicole last_name: Dickmann - first_name: Roland full_name: Schoch, Roland last_name: Schoch - first_name: Regine full_name: Herbst-Irmer, Regine last_name: Herbst-Irmer - first_name: Holger full_name: Ott, Holger last_name: Ott - first_name: Jan full_name: Paradies, Jan id: '53339' last_name: Paradies orcid: 0000-0002-3698-668X - first_name: Dirk full_name: Kuckling, Dirk id: '287' last_name: Kuckling - first_name: Stephan full_name: Hohloch, Stephan last_name: Hohloch citation: ama: Watt FA, Sieland B, Dickmann N, et al. Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic carbene complexes of nickel(<scp>ii</scp>). Dalton Transactions. 2021;50(46):17361-17371. doi:10.1039/d1dt03311e apa: Watt, F. A., Sieland, B., Dickmann, N., Schoch, R., Herbst-Irmer, R., Ott, H., Paradies, J., Kuckling, D., & Hohloch, S. (2021). Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic carbene complexes of nickel(<scp>ii</scp>). Dalton Transactions, 50(46), 17361–17371. https://doi.org/10.1039/d1dt03311e bibtex: '@article{Watt_Sieland_Dickmann_Schoch_Herbst-Irmer_Ott_Paradies_Kuckling_Hohloch_2021, title={Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic carbene complexes of nickel(<scp>ii</scp>)}, volume={50}, DOI={10.1039/d1dt03311e}, number={46}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Watt, Fabian A. and Sieland, Benedikt and Dickmann, Nicole and Schoch, Roland and Herbst-Irmer, Regine and Ott, Holger and Paradies, Jan and Kuckling, Dirk and Hohloch, Stephan}, year={2021}, pages={17361–17371} }' chicago: 'Watt, Fabian A., Benedikt Sieland, Nicole Dickmann, Roland Schoch, Regine Herbst-Irmer, Holger Ott, Jan Paradies, Dirk Kuckling, and Stephan Hohloch. “Coupling of CO2 and Epoxides Catalysed by Novel N-Fused Mesoionic Carbene Complexes of Nickel(<scp>ii</Scp>).” Dalton Transactions 50, no. 46 (2021): 17361–71. https://doi.org/10.1039/d1dt03311e.' ieee: 'F. A. Watt et al., “Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic carbene complexes of nickel(<scp>ii</scp>),” Dalton Transactions, vol. 50, no. 46, pp. 17361–17371, 2021, doi: 10.1039/d1dt03311e.' mla: Watt, Fabian A., et al. “Coupling of CO2 and Epoxides Catalysed by Novel N-Fused Mesoionic Carbene Complexes of Nickel(<scp>ii</Scp>).” Dalton Transactions, vol. 50, no. 46, Royal Society of Chemistry (RSC), 2021, pp. 17361–71, doi:10.1039/d1dt03311e. short: F.A. Watt, B. Sieland, N. Dickmann, R. Schoch, R. Herbst-Irmer, H. Ott, J. Paradies, D. Kuckling, S. Hohloch, Dalton Transactions 50 (2021) 17361–17371. date_created: 2022-05-03T06:48:33Z date_updated: 2022-07-28T10:03:45Z department: - _id: '163' doi: 10.1039/d1dt03311e intvolume: ' 50' issue: '46' keyword: - Inorganic Chemistry language: - iso: eng page: 17361-17371 publication: Dalton Transactions publication_identifier: issn: - 1477-9226 - 1477-9234 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Coupling of CO2 and epoxides catalysed by novel N-fused mesoionic carbene complexes of nickel(ii) type: journal_article user_id: '94' volume: 50 year: '2021' ... --- _id: '33675' abstract: - lang: eng text: The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations. author: - first_name: Lukas full_name: Mai, Lukas last_name: Mai - first_name: Dina full_name: Maniar, Dina last_name: Maniar - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Judith full_name: Schöbel, Judith last_name: Schöbel - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Katja full_name: Loos, Katja last_name: Loos - first_name: Anjana full_name: Devi, Anjana last_name: Devi citation: ama: Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions. 2021;51(4):1384-1394. doi:10.1039/d1dt03753f apa: Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., & Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions, 51(4), 1384–1394. https://doi.org/10.1039/d1dt03753f bibtex: '@article{Mai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title={Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum}, volume={51}, DOI={10.1039/d1dt03753f}, number={4}, journal={Dalton Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana}, year={2021}, pages={1384–1394} }' chicago: 'Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions 51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.' ieee: 'L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,” Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi: 10.1039/d1dt03753f.' mla: Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f. short: L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394. date_created: 2022-10-11T08:08:11Z date_updated: 2022-10-11T08:08:35Z department: - _id: '613' doi: 10.1039/d1dt03753f intvolume: ' 51' issue: '4' keyword: - Inorganic Chemistry language: - iso: eng page: 1384-1394 publication: Dalton Transactions publication_identifier: issn: - 1477-9226 - 1477-9234 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum type: journal_article user_id: '71051' volume: 51 year: '2021' ...